methyl 3-[4-(chlorosulfonyl)phenyl]propanoate

• ChemBase ID: 180127
• Molecular Formular: C10H11ClO4S
• Molecular Mass: 262.70994
• Monoisotopic Mass: 262.00665751
• SMILES: S(=O)(=O)(c1ccc(cc1)CCC(=O)OC)Cl
• Canonical SMILES: COC(=O)CCc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C10H11ClO4S/c1-15-10(12)7-4-8-2-5-9(6-3-8)16(11,13)14/h2-3,5-6H,4,7H2,1H3
• InChIKey: MLBUSWRSGABXFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[4-(chlorosulfonyl)phenyl]propanoate
• IUPAC Traditional name: methyl 3-[4-(chlorosulfonyl)phenyl]propanoate
• Synonyms: 3-(4-Chlorosulfonylphenyl)propionic acid methyl ester; methyl 3-[4-(chlorosulfonyl)phenyl]propanoate; Methyl 3-(4-chlorosulfonyl)phenylpropionate; 3-(4-磺酰氯)苯丙酸甲酯

Database IDs

• CAS Number: 374537-95-8
• MDL Number: MFCD02093942
• PubChem SID: 164236037
• PubChem CID: 23158517

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.14776
• LogD (pH = 7.4): 2.14776
• Log P: 2.14776
• Molar Refractivity: 60.9299 cm^3
• Polarizability: 24.582504 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-65°C; 65 - 67°C
• Hydrophobicity(logP): 0.307

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%; 97%